1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone

C15H12ClNO5S — CID 1479237

IUPAC1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H12ClNO5S/c1-10(18)11-2-7-15(17(19)20)12(8-11)9-23(21,22)14-5-3-13(16)4-6-14/h2-8H,9H2,1H3
InChIKeyBQLSMVLABMAFQB-UHFFFAOYSA-N
MW353.78 g/mol
LogP3.42
Rot. Bonds5

About 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone

1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone (PubChem CID 1479237) has the molecular formula C15H12ClNO5S and a molecular weight of 353.78 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone
PubChem CID1479237
Molecular FormulaC15H12ClNO5S
Molecular Weight353.78 g/mol
Exact Mass353.01
IUPAC Name1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H12ClNO5S/c1-10(18)11-2-7-15(17(19)20)12(8-11)9-23(21,22)14-5-3-13(16)4-6-14/h2-8H,9H2,1H3
InChIKeyBQLSMVLABMAFQB-UHFFFAOYSA-N
XLogP3.42
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Methylphenyl)sulfonyl]-1-(4-nitrophenyl)ethan-1-one
CID 2728810
1-(4-Nitrophenyl)-2-(phenylsulfonyl)ethanone
CID 11141268
3-{[(4-Chlorophenyl)sulfonyl]methyl}-4-nitrobenzenecarboxylic acid
CID 1476508
3-{[(4-Chlorophenyl)sulfonyl]methyl}-4-nitrobenzenecarbohydrazide
CID 3758623
S-[2-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11406470
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 52945443
2-Bromo-1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone
CID 2767315
(3-{[(4-Chlorophenyl)sulfonyl]methyl}-4-nitrophenyl)(1-pyrrolidinyl)methanone
CID 3757027
4-Chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide
CID 44560225
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 57400292
(2E)-1-{3-[(benzenesulfonyl)methyl]-4-nitrophenyl}-3-(dimethylamino)prop-2-en-1-one
CID 1476505
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 52947876

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone?
The IUPAC name of 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone (CID 1479237) is 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone?
The canonical SMILES for 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone is CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone?
The InChIKey is BQLSMVLABMAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5S/c1-10(18)11-2-7-15(17(19)20)12(8-11)9-23(21,22)14-5-3-13(16)4-6-14/h2-8H,9H2,1H3.
What are the key properties of 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone?
1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone has a molecular weight of 353.78 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone is sourced from PubChem (CID 1479237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).